1-[2-(dimethylamino)ethyl]-N-(1H-imidazol-2-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 334936
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: C1(C(=O)N(Cc2ncc[nH]2)C)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N(Cc1ncc[nH]1)C)C
• InChI: InChI=1S/C14H23N5O2/c1-17(2)6-7-19-9-11(8-13(19)20)14(21)18(3)10-12-15-4-5-16-12/h4-5,11H,6-10H2,1-3H3,(H,15,16)
• InChIKey: JIJNYSUYTMSMTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-(1H-imidazol-2-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-(1H-imidazol-2-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-(1H-imidazol-2-ylmethyl)-N-methyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.607403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.12412
• LogD (pH = 7.4): -2.7631412
• Log P: -1.6390576
• 摩尔折射率: 79.7696 cm^3
• 极化性: 30.643444 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.81
• LOG S: -1.1
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6